1-(5-ethyl-1,2-oxazole-4-carbonyl)-3-(3-methylphenoxymethyl)piperidine

• ChemBase编号: 571933
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(C(=O)N2CC(COc3cc(ccc3)C)CCC2)c(onc1)CC
• Canonical SMILES: CCc1oncc1C(=O)N1CCCC(C1)COc1cccc(c1)C
• InChI: InChI=1S/C19H24N2O3/c1-3-18-17(11-20-24-18)19(22)21-9-5-7-15(12-21)13-23-16-8-4-6-14(2)10-16/h4,6,8,10-11,15H,3,5,7,9,12-13H2,1-2H3
• InChIKey: YMZKUNIHUHPJKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,2-oxazole-4-carbonyl)-3-(3-methylphenoxymethyl)piperidine
• IUPAC传统名: 1-(5-ethyl-1,2-oxazole-4-carbonyl)-3-(3-methylphenoxymethyl)piperidine
• 别名: 1-[(5-ethyl-4-isoxazolyl)carbonyl]-3-[(3-methylphenoxy)methyl]piperidine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.025657
• LogD (pH = 7.4): 3.0256574
• Log P: 3.0256574
• 摩尔折射率: 93.7901 cm^3
• 极化性: 35.120403 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.54
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5